Gaussian 09 GINC-KIMIK2132 CBGUSER 000050650 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 235.6081999999999 0 1 AuxInfo=1/0/N:12,9,17,16,15,14,11,8,6,7,13,10,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.2,15.2/rA:34ClNNN2N2CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s3s6;s2;s2;s3;s1s8;s9;s5s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11239.inp" -scrdir="/scratch/" chk=000050650.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 11 6 8 9 4 7 10 5 13 7 18 19 20 21 11 22 23 12 24 25 13 14 26 27 28 29 30 15 16 31 17 32 17 33 34 1.7798 1.4576 1.4642 1.4641 1.3432 1.4419 1.365 1.3286 1.3698 1.5259 1.0982 1.0934 1.0972 1.0931 1.5207 1.0982 1.0952 1.5147 1.0933 1.0972 1.3881 1.3933 1.0901 1.0946 1.0945 1.0956 1.0963 1.4026 1.3993 1.0837 1.401 1.085 1.3983 1.0873 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 6 6 8 4 4 7 3 4 2 2 2 7 7 18 3 3 3 6 6 20 2 2 2 11 11 22 2 2 2 12 12 24 3 3 13 1 1 1 8 8 26 9 9 9 28 28 29 5 5 10 10 10 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 7 10 10 5 13 7 18 19 18 19 19 6 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 14 14 8 26 27 26 27 27 28 29 30 29 30 30 10 15 15 16 31 31 17 32 32 17 33 33 16 34 34 110.6312 110.639 110.2665 120.1892 111.8146 127.9961 107.531 108.0529 110.16 111.6431 112.099 110.4504 105.0195 107.2392 111.9357 107.5492 104.9471 111.1716 113.4619 107.3783 110.0115 111.0888 111.178 110.3106 106.4097 107.7172 111.4885 111.0442 111.9962 104.4794 109.7537 107.7534 103.2113 133.1897 123.5989 110.2917 103.4735 107.8197 113.9259 111.8105 109.0483 112.569 111.9139 109.57 109.0474 106.2944 107.1538 109.3901 131.1577 119.4522 116.3858 122.3213 121.2928 118.1424 121.277 120.5805 121.3263 119.2975 119.3761 121.0944 119.3956 119.51 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 7 10 4 4 4 10 10 10 4 4 7 7 3 4 4 2 2 2 18 18 18 19 19 19 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 14 14 3 3 13 13 5 5 10 10 10 10 31 31 13 13 32 32 14 14 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 4 4 7 7 7 7 7 7 10 10 10 10 5 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 18 19 7 18 19 11 22 23 11 22 23 12 24 25 12 24 25 5 5 6 20 21 6 20 21 13 14 13 14 13 10 15 3 20 21 3 20 21 3 20 21 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 5 15 5 15 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 -177.5022 59.3974 -60.9495 59.9967 -63.1037 176.5493 58.3632 -64.0744 175.9786 -178.9185 58.6439 -61.3031 -179.999 -63.9347 56.5814 57.2873 173.3516 -66.1323 179.9231 0.0041 -89.9044 32.4879 146.6082 90.0001 -147.6076 -33.4873 -0.0058 -179.9953 -179.9169 0.0936 -0.0005 -0.0032 -179.9971 178.9131 58.6108 -62.5381 -57.2917 -177.5939 61.2571 58.0196 -62.2827 176.5684 -179.3317 -63.4946 60.7085 -56.4354 59.4017 -176.3952 60.1335 175.9706 -59.8264 -75.5223 47.7171 166.4289 164.4622 -72.2984 46.4135 49.1628 172.4022 -68.8859 0.0054 -179.9999 179.9961 -0.0091 179.9896 -0.1528 0.0019 179.8595 -179.9952 -0.0001 0.0114 -179.9936 0.0026 179.9602 -179.8566 0.101 -0.0072 -179.9905 179.9978 0.0145 0.0001 179.9834 -179.9574 0.0258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 191 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49235 LenC2= 8670 LenP2D= 28012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.39D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00282 0.00319 0.00486 0.00620 0.00793 0.01095 0.01537 0.01650 0.02066 0.02085 0.02092 0.02105 0.02114 0.02121 0.02147 0.02170 0.02621 0.04334 0.04365 0.04438 0.04995 0.05140 0.05287 0.05368 0.05598 0.05653 0.05668 0.05702 0.05744 0.05856 0.09032 0.09269 0.09525 0.09603 0.12501 0.12662 0.12956 0.13222 0.15213 0.15829 0.15877 0.15998 0.16000 0.16011 0.16015 0.16109 0.16359 0.18034 0.19923 0.21246 0.21392 0.21897 0.22017 0.22460 0.22649 0.23378 0.24120 0.24735 0.25152 0.25440 0.29854 0.30451 0.31628 0.33654 0.33898 0.33948 0.34020 0.34111 0.34181 0.34275 0.34318 0.34408 0.34447 0.34564 0.34792 0.34947 0.35114 0.35145 0.35397 0.35552 0.36026 0.36942 0.37747 0.39498 0.40018 0.41837 0.42328 0.43617 0.45403 0.45882 0.46335 0.47685 0.48945 0.56364 0.57482 RFO step: Lambda=-3.54936246D-08. 1 2 0.00147601 0.00000085 0.00000114 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.58987 2.78401 2.79439 2.80296 2.69971 2.76751 2.61803 2.53017 2.66604 2.93661 2.10788 2.08803 2.08203 2.08845 2.90163 2.09892 2.08782 2.91159 2.09135 2.11145 2.70973 2.67611 2.07951 2.07739 2.08865 2.08639 2.08964 2.67600 2.65886 2.06861 2.65653 2.06703 2.70602 2.07056 2.06921 2.02423 2.01625 2.02310 2.08577 1.92026 2.27459 1.88476 1.89395 1.94107 1.95677 1.91039 1.90651 1.88201 1.86404 1.95788 1.88315 1.89930 1.90698 1.92972 1.88485 1.90558 1.96058 1.91717 1.91291 1.90336 1.86326 1.97325 1.87896 1.94070 1.89733 1.91306 1.85601 1.82250 2.33351 2.12709 1.91523 1.84059 1.85165 1.96409 1.95281 1.93258 1.94759 1.92640 1.92823 1.88499 1.87654 1.89841 1.90325 2.27089 2.10905 2.03472 2.13404 2.11443 2.04933 2.10428 2.12958 2.12812 2.08056 2.07450 2.11807 2.08922 2.07590 -2.35077 1.79213 -0.27303 1.48056 -0.65972 -2.72488 1.61676 -0.50900 -2.58004 -2.21730 1.94013 -0.13092 -2.59625 -0.50029 1.52623 1.23464 -2.95260 -0.92607 3.08237 0.01000 -1.58103 0.52031 2.56127 1.47522 -2.70663 -0.66567 -0.01034 -3.13756 -3.07289 0.08308 -0.00506 -0.00135 3.13762 -3.10753 1.08820 -0.98395 -0.93853 -3.02599 1.18504 1.08101 -1.00645 -3.07860 -3.12700 -1.08336 1.10574 -0.97269 1.07094 -3.02313 1.06129 3.10492 -0.98916 -1.06597 1.03017 3.13050 3.13180 -1.05524 1.04508 1.10985 -3.07720 -0.97687 0.00725 -3.13200 3.13660 -0.00265 3.12723 -0.01255 0.00204 -3.13774 -3.13793 0.00263 0.00077 3.14133 0.00029 -3.14139 3.14010 -0.00158 0.00154 -3.14148 -3.13900 0.00117 -0.00214 3.14087 3.13954 -0.00064 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00012 0.00003 0.00008 0.00003 0.00002 -0.00001 0.00005 0.00005 0.00001 0.00007 -0.00001 -0.00002 -0.00002 0.00003 0.00006 -0.00001 -0.00002 0.00001 0.00006 0.00002 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0.00002 0.00092 0.00087 0.00075 0.00097 0.00092 0.00081 0.00091 0.00086 0.00074 -0.00032 -0.00030 -0.00048 -0.00029 -0.00027 -0.00044 -0.00044 -0.00042 -0.00060 0.00015 0.00016 0.00016 0.00019 0.00021 0.00021 0.00027 0.00029 0.00029 0.00033 0.00008 0.00033 0.00009 -0.00007 0.00004 -0.00007 0.00003 -0.00035 -0.00024 -0.00005 0.00006 0.00003 0.00005 -0.00007 -0.00006 0.00001 0.00003 -0.00010 -0.00008 0.00000 -0.00002 -0.00002 -0.00004 3.58963 2.78409 2.79435 2.80303 2.69977 2.76757 2.61797 2.53017 2.66612 2.93659 2.10793 2.08800 2.08202 2.08841 2.90165 2.09893 2.08781 2.91148 2.09136 2.11149 2.70969 2.67613 2.07952 2.07740 2.08864 2.08638 2.08962 2.67599 2.65884 2.06861 2.65651 2.06702 2.70604 2.07055 2.06921 2.02397 2.01588 2.02309 2.08574 1.92024 2.27464 1.88476 1.89393 1.94107 1.95685 1.91039 1.90646 1.88203 1.86399 1.95777 1.88317 1.89928 1.90712 1.92962 1.88493 1.90554 1.96062 1.91733 1.91292 1.90327 1.86318 1.97328 1.87893 1.94073 1.89730 1.91314 1.85592 1.82256 2.33354 2.12700 1.91525 1.84061 1.85181 1.96407 1.95271 1.93252 1.94766 1.92643 1.92815 1.88496 1.87654 1.89843 1.90323 2.27081 2.10914 2.03474 2.13402 2.11442 2.04930 2.10423 2.12965 2.12815 2.08058 2.07446 2.11803 2.08930 2.07585 -2.35116 1.79176 -0.27339 1.48105 -0.65922 -2.72437 1.61781 -0.50796 -2.57904 -2.21728 1.94014 -0.13094 -2.59771 -0.50180 1.52461 1.23415 -2.95313 -0.92672 3.08253 0.01014 -1.58031 0.52114 2.56219 1.47596 -2.70577 -0.66472 -0.01062 -3.13784 -3.07320 0.08277 -0.00498 -0.00160 3.13764 -3.10661 1.08906 -0.98320 -0.93755 -3.02507 1.18585 1.08192 -1.00559 -3.07786 -3.12732 -1.08366 1.10527 -0.97298 1.07068 -3.02358 1.06085 3.10450 -0.98975 -1.06582 1.03033 3.13066 3.13199 -1.05503 1.04529 1.11012 -3.07691 -0.97659 0.00758 -3.13192 3.13693 -0.00256 3.12717 -0.01251 0.00197 -3.13771 -3.13828 0.00239 0.00072 3.14139 0.00032 -3.14134 3.14003 -0.00164 0.00155 -3.14145 -3.13910 0.00109 -0.00214 3.14085 3.13953 -0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.004748 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.034722e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 11 6 8 9 4 7 10 5 13 7 18 19 20 21 11 22 23 12 24 25 13 14 26 27 28 29 30 15 16 31 17 32 17 33 34 1.8997 1.4732 1.4787 1.4833 1.4286 1.4645 1.3854 1.3389 1.4108 1.554 1.1154 1.1049 1.1018 1.1052 1.5355 1.1107 1.1048 1.5407 1.1067 1.1173 1.4339 1.4161 1.1004 1.0993 1.1053 1.1041 1.1058 1.4161 1.407 1.0947 1.4058 1.0938 1.432 1.0957 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 6 6 8 4 4 7 3 4 2 2 2 7 7 18 3 3 3 6 6 20 2 2 2 11 11 22 2 2 2 12 12 24 3 3 13 1 1 1 8 8 26 9 9 9 28 28 29 5 5 10 10 10 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 7 10 10 5 13 7 18 19 18 19 19 6 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 14 14 8 26 27 26 27 27 28 29 30 29 30 30 10 15 15 16 31 31 17 32 32 17 33 33 16 34 34 115.9797 115.5229 115.9154 119.5056 110.0227 130.3243 107.9886 108.5155 111.2154 112.1148 109.4574 109.2351 107.8313 106.8015 112.1784 107.8965 108.8216 109.2619 110.5646 107.9942 109.1818 112.3327 109.8457 109.6018 109.0547 106.7571 113.0592 107.6564 111.1939 108.7089 109.6101 106.3417 104.4217 133.7003 121.8731 109.7346 105.458 106.0916 112.5343 111.888 110.7285 111.5889 110.3747 110.4793 108.0021 107.518 108.7709 109.0481 130.1122 120.8396 116.5808 122.2713 121.1478 117.4177 120.5662 122.0161 121.9324 119.2073 118.8603 121.3562 119.7036 118.9401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 7 10 4 4 4 10 10 10 4 4 7 7 3 4 4 2 2 2 18 18 18 19 19 19 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 14 14 3 3 13 13 5 5 10 10 10 10 31 31 13 13 32 32 14 14 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 4 4 7 7 7 7 7 7 10 10 10 10 5 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 18 19 7 18 19 11 22 23 11 22 23 12 24 25 12 24 25 5 5 6 20 21 6 20 21 13 14 13 14 13 10 15 3 20 21 3 20 21 3 20 21 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 5 15 5 15 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 -134.6894 102.6813 -15.6434 84.8298 -37.7994 -156.1242 92.6337 -29.1634 -147.8254 -127.0419 111.161 -7.501 -148.754 -28.6647 87.4467 70.7394 -169.1713 -53.0599 176.6068 0.5731 -90.5862 29.8115 146.7502 84.5237 -155.0787 -38.14 -0.5927 -179.7687 -176.0637 4.7603 -0.2899 -0.0773 179.7722 -178.0481 62.3491 -56.3764 -53.7738 -173.3765 67.8979 61.9373 -57.6654 -176.391 -179.1637 -62.0722 63.3545 -55.7309 61.3605 -173.2128 60.8073 177.8988 -56.6745 -61.0756 59.0245 179.3642 179.4391 -60.4608 59.8788 63.5896 -176.3103 -55.9707 0.4157 -179.4503 179.7142 -0.1517 179.1773 -0.719 0.117 -179.7792 -179.79 0.1506 0.0443 179.9849 0.0169 -179.9881 179.9144 -0.0906 0.0881 -179.9934 -179.8516 0.0669 -0.1224 179.9584 179.8826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.6081999999999 AuxInfo=1/0/N:12,9,17,16,15,14,11,8,6,7,13,10,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.2,15.2/rA:34ClNNN2N2CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s3s6;s2;s2;s3;s1s8;s9;s5s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.029490 0.000000 6.727855 3.729596 0.000000 7.031883 4.509361 1.343228 0.000000 7.992708 5.672685 2.155137 1.328613 0.000000 4.486140 1.457634 2.459932 3.250838 4.315208 0.000000 5.944061 2.446676 1.441884 2.414775 3.522751 1.525912 0.000000 2.712472 1.464191 4.860933 5.537254 6.631892 2.402617 3.754819 0.000000 5.113487 1.464084 4.198093 5.241214 6.322208 2.402642 2.866044 2.402602 0.000000 7.557646 4.653873 1.365027 2.242826 2.250687 3.360933 2.523017 5.695828 4.869895 0.000000 1.779768 2.445502 5.090579 5.420153 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0.80924 0.89930 0.81236 0.75906 0.94228 0.76712 1.15937 0.83085 0.83328 0.75045 0.92292 0.93775 1.16870 0.05633 0.06816 0.31722 1.15920 0.83081 0.84104 0.68298 1.02729 0.98798 1.08008 0.15722 0.11099 0.29449 1.16021 0.82977 0.92960 0.84560 0.95441 0.87950 0.95325 0.12385 0.12585 0.25523 1.15994 0.83002 0.90753 0.78554 0.88924 1.08225 0.89821 0.05962 0.26987 0.21253 1.17425 0.81413 0.73391 0.61890 0.81729 0.94227 0.91025 0.01286 0.18145 0.14832 1.17422 0.81413 0.73416 0.65729 0.79257 0.93397 0.94906 0.06569 0.17074 0.16859 1.17428 0.81417 0.73390 0.59814 0.90049 0.87312 0.88844 0.14433 0.01341 0.14868 1.17426 0.81421 0.73440 0.59513 0.92036 0.79700 0.94747 0.10879 0.04326 0.18842 1.17420 0.81393 0.76702 0.24724 0.85952 0.94465 0.85555 -0.02614 -0.03471 0.09960 1.17430 0.81408 0.72846 0.79762 0.86167 0.90947 0.88530 0.17957 0.13024 0.20452 1.17419 0.81432 0.72469 0.68687 0.88495 0.92057 0.92923 0.14828 0.22738 0.23418 1.17424 0.81384 0.77123 0.33810 0.94156 0.85922 0.85805 0.00587 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.6081999999999 AuxInfo=1/0/N:12,9,17,16,15,14,11,8,6,7,13,10,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.2,15.2/rA:34ClNNN2N2CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s3s6;s2;s2;s3;s1s8;s9;s5s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.151192 0.000000 6.946704 3.797045 0.000000 7.033407 4.644250 1.428627 0.000000 8.243878 5.790406 2.239443 1.338910 0.000000 4.952156 1.473234 2.505564 3.352882 4.400587 0.000000 5.882252 2.498444 1.464506 2.499328 3.613557 1.553984 0.000000 2.817146 1.478726 4.896919 5.459280 6.628234 2.503128 3.711408 0.000000 5.184827 1.483262 4.539996 5.653660 6.691817 2.500711 3.270272 2.510749 0.000000 8.153283 4.719208 1.385404 2.305572 2.316678 3.403646 2.586507 5.904159 5.167852 0.000000 1.899675 2.456901 5.268923 5.546666 6.820263 3.308029 4.080256 1.535475 3.624731 6.487353 0.000000 5.299638 2.522740 5.664758 6.732815 7.859825 3.795592 4.271121 3.162928 1.540748 6.381706 3.858472 0.000000 8.883253 5.860682 2.228235 2.232213 1.410810 4.450839 3.675112 6.890291 6.483048 1.433929 7.342502 7.718020 0.000000 8.886659 5.069057 2.575988 3.706434 3.662380 3.945207 3.313982 6.373879 5.114456 1.416136 7.176589 6.311985 2.491206 0.000000 10.213404 7.086275 3.579906 3.617756 2.563200 5.679706 4.982480 8.140305 7.565485 2.478568 8.693615 8.836037 1.416078 2.907669 0.000000 10.193422 6.420226 3.758204 4.629213 4.193443 5.259548 4.684465 7.683723 6.409000 2.401721 8.528960 7.619910 2.803183 1.407010 2.474206 0.000000 10.790961 7.302999 4.147502 4.598805 3.774797 5.993313 5.366503 8.468126 7.510944 2.798534 9.200723 8.771064 2.411388 2.482239 1.405774 1.431963 0.000000 5.744643 2.156832 2.717048 3.722587 4.504833 1.115443 2.191161 3.145520 2.661937 3.162617 4.233346 4.155812 4.258083 3.414588 5.303735 4.619516 5.429453 0.000000 4.507420 2.115604 2.753593 3.128239 4.178273 1.104935 2.165023 2.525990 3.402898 3.761333 3.098295 4.625149 4.507328 4.559278 5.772773 5.780048 6.294582 1.782587 0.000000 5.466615 2.765396 2.085745 2.581953 3.863632 2.181365 1.101761 3.739778 3.745033 3.392817 3.673772 4.458208 4.253990 4.278389 5.630960 5.614580 6.178155 3.096443 2.471125 0.000000 6.490395 2.740480 2.100119 3.345070 4.307608 2.200630 1.105162 4.150349 3.004164 2.803045 4.617454 3.840143 4.091691 3.102056 5.258085 4.495050 5.396098 2.587343 3.090372 1.785373 0.000000 2.947085 2.160667 4.977898 5.405204 6.461734 2.629816 4.041136 1.110702 3.212861 5.905889 2.176152 4.124200 6.752865 6.432078 7.947198 7.651441 8.325517 3.059980 2.303217 4.183110 4.651257 0.000000 2.984262 2.125216 5.832143 6.503550 7.656019 3.377801 4.586319 1.104826 2.524074 6.751063 2.164717 2.837389 7.821397 7.054851 9.024963 8.348254 9.237794 3.834399 3.554583 4.667641 4.838696 1.778174 0.000000 6.136913 2.102524 4.033505 5.308499 6.233508 2.537696 2.908900 3.422500 1.106694 4.454434 4.453270 2.166231 5.844135 4.214225 6.838802 5.486958 6.665040 2.487456 3.608501 3.585135 2.358914 4.018812 3.599157 0.000000 5.422800 2.155643 5.185725 6.294663 7.237744 3.014915 4.072116 2.758135 1.117329 5.660370 4.134322 2.185835 6.944621 5.480286 7.927704 6.662333 7.783026 2.843732 3.790526 4.662174 3.889400 3.190071 2.509545 1.780178 0.000000 2.435993 2.760885 4.681929 4.727856 6.003928 3.133540 3.670399 2.205386 4.138327 5.980600 1.100431 4.561341 6.680233 6.850938 8.061995 8.176450 8.706530 4.155918 2.694216 3.104744 4.394889 2.556658 3.101242 4.774102 4.742939 0.000000 2.444363 2.761117 5.645314 6.019863 7.337900 3.824182 4.327806 2.196517 3.641764 6.874165 1.099309 3.447174 7.818619 7.489138 9.183151 8.880683 9.634957 4.784354 3.858040 3.810606 4.655135 3.102862 2.505626 4.452345 4.308195 1.809907 0.000000 4.604650 2.820424 6.358441 7.295163 8.479652 4.260579 4.935213 2.907129 2.201976 7.184956 3.468379 1.105267 8.462151 7.225315 9.632018 8.547936 9.648325 4.705379 4.897136 4.990274 4.688757 3.893190 2.292216 3.100087 2.568148 4.364061 3.006229 0.000000 5.469101 2.785742 5.443290 6.454797 7.624685 3.927588 4.021140 3.563192 2.185719 6.251057 3.883797 1.104069 7.559421 6.281417 8.725829 7.625404 8.732499 4.475281 4.754211 4.010748 3.509983 4.605575 3.473477 2.509816 3.105450 4.432818 3.268698 1.787414 0.000000 6.292436 3.472176 6.363070 7.539760 8.590865 4.622955 5.047191 4.146826 2.188344 6.905809 4.940321 1.105788 8.298242 6.618095 9.313270 7.837788 9.089077 4.787140 5.531813 5.350180 4.450023 5.027391 3.689489 2.508456 2.502531 5.662511 4.515692 1.783298 1.796510 0.000000 8.603797 4.577416 2.958766 4.295079 4.520421 3.708464 3.198877 5.957755 4.349860 2.204339 6.854994 5.470230 3.492710 1.094663 4.002277 2.184330 3.476761 3.147931 4.534196 4.212256 2.698289 6.139354 6.508981 3.358265 4.705074 6.684889 7.071563 6.436787 5.488757 5.664941 0.000000 10.866136 7.983715 4.411945 4.141504 2.884553 6.546130 5.860404 8.954904 8.558463 3.471602 9.428006 9.836834 2.185658 4.001456 1.093823 3.475768 2.191588 6.217689 6.507083 6.406246 6.224988 8.697097 9.881772 7.875097 8.917608 8.720010 9.959916 10.598423 9.707435 10.354179 5.096082 0.000000 10.884835 6.968926 4.703732 5.677772 5.288485 5.940724 5.455613 8.262634 6.737732 3.401970 9.211075 7.890669 3.898487 2.164435 3.451742 1.095692 2.183045 5.207598 6.562607 6.428181 5.108962 8.262828 8.820274 5.759147 6.898250 8.956775 9.517714 8.858890 7.957409 7.958450 2.507964 4.365186 0.000000 11.843179 8.343932 5.240988 5.633516 4.706964 7.045535 6.455624 9.501985 8.489030 3.893061 10.273108 9.750256 3.411444 3.457608 2.168102 2.183338 1.094981 6.423658 7.338749 7.270981 6.449302 9.326605 10.246272 7.619591 8.702328 9.786061 10.717080 10.643764 9.736821 10.008249 4.360344 2.528360 2.490683 0.000000 0.7996370 0.1607294 0.1397759 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49235 LenC2= 8567 LenP2D= 27540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.83D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1145.17533623058 -1145.16532842774 0.010007802837 -1145.37897454815 -0.213646120413 -1145.34699298953 0.031981558620 -1145.45354350502 -0.106550515492 -1145.46108677317 -0.007543268148 -1145.46173145121 -0.000644678037 -1145.46189148765 -0.000160036439 -1145.46190479079 -0.000013303141 -1145.46177864383 0.000126146956 -1145.46177876367 -0.000000119843 -1145.46177890748 -0.000000143807 -1145.46177916563 -0.000000258150 -1145.46177922387 -0.000000058241 -1145.46177922532 -0.000000001444 -1145.46177922544 -0.000000000120 -1145.46177922546 -0.000000000027 -1145.46177922545 0.000000000012 -1145.46177923 18 1.142186896616e+03 -5.233274627183e+03 1.672373460115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 4160749568 MDV= 3905698820 LenX= 3905698820 LenY= 3905653435 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.90821550e-02 2.14621598e+00 -4.90687852e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033136780 -0.011908289 -0.027484906 -0.002035725 -0.002016207 0.005322637 -0.024931609 0.029332400 -0.004840344 -0.000790091 -0.036045366 0.019774085 0.012669529 -0.036331621 0.014449977 0.009077095 -0.003025151 0.011933241 0.005126860 0.006750271 0.006704475 -0.005676597 -0.012215741 0.005413352 -0.009527958 0.007113281 0.015303625 -0.014304706 0.018185846 -0.005010506 0.018181955 -0.000568454 0.014118472 -0.009313299 0.012207699 -0.002225469 0.029739414 -0.001781967 -0.013021807 -0.000219691 0.010605465 -0.005739974 0.012389683 -0.002205674 -0.004323630 -0.013870164 0.015972014 -0.002194984 0.014402543 -0.015441762 0.001965211 0.006073135 0.004320842 -0.012890700 -0.003284977 -0.005266284 -0.000103649 -0.004831278 -0.001924954 0.001706403 -0.003700453 0.006919760 -0.000473767 0.001521197 0.002522272 -0.013696690 -0.002238614 0.004420646 0.002396437 0.008150259 -0.002796118 0.003277889 0.006000281 0.004678208 -0.013185098 0.006894087 -0.000033995 0.001469566 0.000209190 0.001360811 0.004813277 -0.005546963 -0.000553765 -0.003273014 -0.001149479 -0.004299968 0.003690106 0.000474604 0.006387177 0.001187763 -0.005229759 0.005367865 -0.000783285 0.003739837 -0.005142281 0.001162639 0.000500660 0.004787517 -0.002907509 0.004637817 0.000625524 -0.002533822 0.036331621 0.011164501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1145.48982375081 -1145.48984925405 -0.000025503237 -1145.48984714196 0.000002112094 -1145.48984951980 -0.000002377846 -1145.48984957537 -0.000000055571 -1145.48984958496 -0.000000009582 -1145.48984958564 -0.000000000680 -1145.48984958578 -0.000000000139 -1145.48984958578 0.000000000000 -1145.48984959 9 1.140819852887e+03 -5.164433904493e+03 1.639019142929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 4160749568 MDV= 3905698820 LenX= 3905698820 LenY= 3905653435 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.681841 -14.083451 -14.068069 -14.029923 -14.011349 -9.963542 -9.957681 -9.953506 -9.945468 -9.943148 -9.942445 -9.941590 -9.932655 -9.927498 -9.925183 -9.921082 -9.898728 -9.160461 -6.985970 -6.972778 -6.972544 -1.005364 -0.863413 -0.848259 -0.796882 -0.764310 -0.720380 -0.710953 -0.697408 -0.689376 -0.653468 -0.602881 -0.597027 -0.573965 -0.569819 -0.538931 -0.531214 -0.485265 -0.481744 -0.462052 -0.448247 -0.428524 -0.427629 -0.418612 -0.412368 -0.408154 -0.403063 -0.399738 -0.379640 -0.363085 -0.356138 -0.350313 -0.344114 -0.336401 -0.331834 -0.328116 -0.323586 -0.319659 -0.314642 -0.284017 -0.279055 -0.250891 -0.248357 -0.236109 -0.227754 -0.219292 -0.182588 -0.086101 -0.035983 -0.024333 -0.020523 0.051196 0.059549 0.071790 0.074108 0.084873 0.087092 0.095657 0.097480 0.105082 0.107711 0.116583 0.121614 0.127122 0.131288 0.137242 0.143230 0.147331 0.151987 0.153367 0.165050 0.168981 0.173392 0.179913 0.193239 0.194506 0.204952 0.215298 0.216767 0.221703 0.231852 0.240030 0.245426 0.251815 0.265118 0.269535 0.272498 0.283965 0.287161 0.294142 0.304666 0.314047 0.319200 0.331284 0.334281 0.347650 0.350452 0.358248 0.361081 0.370790 0.375001 0.393667 0.398580 0.398879 0.405614 0.408979 0.412140 0.415520 0.428304 0.430859 0.441211 0.449290 0.459038 0.468481 0.473394 0.478095 0.507531 0.525471 0.551832 0.566840 0.582314 0.593948 0.603618 0.617056 0.618280 0.632526 0.672829 0.675419 0.692347 0.706142 0.712258 0.743755 0.752424 0.788541 0.805830 0.843519 0.846313 0.866961 0.884009 0.893441 0.905657 0.914158 0.918317 0.930921 0.947599 0.960521 0.966159 1.012026 1.031081 1.042584 1.059331 1.070167 1.078489 1.087398 1.094563 1.115916 1.122002 1.137571 1.155718 1.179911 1.181563 1.218629 1.249818 1.264344 1.312698 1.354503 1.398427 1.438671 1.458788 1.473003 1.512056 5.910615 5.911863 5.929518 8.663994 22.254931 22.465040 22.501880 22.516352 22.534235 22.557311 22.595053 22.618743 22.627271 22.642049 22.655885 22.755464 31.390745 31.488752 31.508672 31.541539 217.537378 137.017171 22.044093 22.048471 22.046164 22.049634 15.953053 15.957212 15.957726 15.958231 15.951944 15.958395 15.959493 15.955639 15.956580 15.955342 15.956545 15.957004 21.398387 20.480128 20.497291 20.497606 1.911885 1.776011 2.031577 1.592368 2.337023 1.624508 1.790739 1.632014 1.793828 1.881018 1.687428 1.623946 1.609006 1.642813 1.453938 1.322696 1.410713 1.460467 1.095948 1.216279 1.154292 1.367854 1.206500 1.222554 1.221022 1.307228 1.348457 1.182016 1.201426 1.326911 1.572704 1.433593 1.269719 1.370996 1.224704 1.254525 1.278221 1.271061 1.438439 1.880408 2.330059 2.295045 1.371577 2.185084 1.493734 1.751480 1.809499 1.627801 2.507005 1.842097 1.140798 1.403513 1.271678 1.020369 1.772885 1.525554 1.717073 1.509314 1.500842 1.416211 1.444134 1.318205 1.232702 1.295951 1.411616 1.198309 1.169473 1.316780 1.504022 1.280037 1.204378 1.003020 1.511788 1.480703 1.523966 1.661253 1.352544 1.390919 1.793503 1.607272 1.190443 1.131650 1.381436 1.553578 1.592471 1.343812 1.806651 1.548795 1.776698 1.682400 1.677695 1.426565 1.578954 1.800520 1.767837 1.868754 1.770864 1.920477 1.998341 2.167324 2.063776 2.155629 2.040569 2.271379 2.227616 2.219358 2.067232 1.909610 2.210970 1.969812 2.092207 2.223546 2.067393 2.240290 1.792334 1.887773 1.736773 2.209892 2.099669 2.167682 2.649752 2.431205 2.109952 2.339227 2.501637 2.303988 2.658396 2.512205 2.922375 3.094875 2.521903 2.216233 2.314267 2.677140 2.678277 2.678460 2.677056 2.929878 2.894852 2.906993 2.946419 2.828852 2.906167 2.889619 2.941855 2.842489 3.099548 3.083562 2.695942 2.596817 2.735370 2.664292 2.599214 2.697533 2.782832 2.717112 2.679052 2.751816 2.632588 2.627825 3.006306 2.925363 2.739662 3.429687 2.901676 3.368692 2.996574 3.851600 4.023789 3.651267 16.521721 16.530288 16.561609 34.760485 57.413216 57.405853 57.409612 57.406823 57.411475 57.402314 57.381195 57.384407 57.383983 57.396478 57.396981 57.382445 80.097001 80.058407 80.071765 80.055969 561.708157 1.140819852887D+03 PT3704.500S 2017-05-16T13:54:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.016189 -0.045035 -0.172081 -0.057269 -0.094757 -0.353647 -0.460428 -0.288959 -0.323295 0.299129 -0.685254 -0.744657 -0.053219 -0.340957 -0.277838 -0.208504 -0.219610 0.201342 0.244740 0.271829 0.228799 0.202412 0.255281 0.220614 0.189295 0.280526 0.280113 0.228876 0.239305 0.223350 0.246294 0.257357 0.234583 0.237856 0.00000 -9.96354 -9.95768 -9.95351 -9.94547 -9.94315 -9.94244 -9.94159 -9.93266 -9.92750 -9.92518 -9.92108 -9.89873 -9.16046 -6.98597 -6.97278 -6.97254 -1.00536 -0.86341 -0.84826 -0.79688 -0.76431 -0.72038 -0.71095 -0.69741 -0.68938 -0.65347 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74382 1.22405 0.97388 1.01254 1.07916 0.92987 1.79086 1.79729 1.79932 0.22877 0.22828 0.22813 0.76628 0.84783 0.87360 0.75109 0.88538 0.92082 1.15925 0.83113 0.81561 0.72279 0.89695 0.91861 1.23014 0.04341 0.05715 0.42914 1.15932 0.83081 0.83758 0.73758 0.99692 0.92693 1.11440 0.13509 0.07543 0.38482 1.16042 0.82960 0.94292 0.86835 0.95862 0.86526 0.89348 0.13135 0.12887 0.27496 1.16006 0.82992 0.91417 0.81363 0.87526 1.09253 0.86044 0.03971 0.26280 0.25626 1.17435 0.81422 0.73493 0.63369 0.80825 0.93791 0.88326 0.03800 0.22344 0.13353 1.17433 0.81415 0.73884 0.63808 0.76794 0.95328 0.91739 0.06957 0.20938 0.12240 1.17435 0.81425 0.73658 0.61154 0.85344 0.88689 0.89151 0.12277 0.09475 0.14447 1.17436 0.81427 0.73527 0.61669 0.92397 0.77628 0.91961 0.14876 0.05778 0.17197 1.17429 0.81401 0.76439 0.29951 0.84328 0.94392 0.82638 -0.03671 -0.12385 0.17017 1.17455 0.81401 0.74220 0.76253 0.79385 0.86729 0.90202 0.17233 0.17101 0.17352 1.17426 0.81434 0.72703 0.68098 0.89418 0.91521 0.89661 0.17345 0.20562 0.18394 1.17435 0.81390 0.76885 0.39734 0.93168 0.83422 0.84031 -0.01609 0.09111 0.20446 1.17434 0.81417 0.74956 0.50768 0.92056 0.90054 0.80742 0.12596 0.08429 0.23810 1.17439 0.81411 0.75601 0.53323 0.90711 0.93620 0.76636 0.11056 0.06749 0.20895 1.17444 0.81416 0.75735 0.53094 0.89091 0.93680 0.76661 -0.01550 0.12244 0.22142 1.17441 0.81420 0.75447 0.52811 0.91850 0.90262 0.78389 0.13023 -0.02779 0.24138 0.51300 0.26755 0.51433 0.24244 0.50893 0.23138 0.51275 0.26975 0.51243 0.25280 0.51415 0.25429 0.51829 0.27819 0.51309 0.27827 0.51141 0.22020 0.51046 0.21750 0.51157 0.27107 0.50897 0.26636 0.50884 0.27769 0.51395 0.24675 0.51113 0.23306 0.51502 0.25685 0.51482 0.25262 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.080972 -0.104177 -0.198878 -0.053841 -0.104773 -0.381572 -0.405349 -0.330546 -0.338980 0.324622 -0.573307 -0.665620 -0.040140 -0.322607 -0.274411 -0.199560 -0.220020 0.219453 0.243231 0.259688 0.217496 0.234776 0.231565 0.203525 0.208645 0.268394 0.272045 0.217359 0.224668 0.213469 0.239307 0.255816 0.228135 0.232560 0.00000 2.26505714e-01 2.52460891e+00 -1.74910840e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5757 6.4169 -0.4446 6.4580 -117.8466 -116.8930 -109.9756 -3.4157 -6.3038 0.0983 -2.9415 -1.9879 4.9295 -3.4157 -6.3038 0.0983 332.1297 97.7801 27.5360 62.5768 100.5424 -4.0571 44.4648 11.2993 1.8434 5.5641 -8312.7230 -1705.8371 -358.9316 -667.0180 -135.5528 -304.1506 -10.2993 84.1071 -10.8566 -1724.2919 -1404.1112 -341.0070 -50.2577 -11.7445 -108.0781 0 -1145.4898496 7.192E-9 1.949E-5 -2.1869664,-1.477972,3.6649384,-2.5395205,-4.6867068,0.0730717 C01 [X(C12H17Cl1N4)] 0.2265057 2.5246089 -0.1749108 @ 0.000011944 -0.000002726 0.000001234 -0.000039965 -0.000048704 0.000051650 0.000034846 0.000006239 -0.000007824 0.000007910 0.000039996 -0.000012121 -0.000004705 -0.000045018 -0.000001031 -0.000001658 0.000009274 -0.000029360 -0.000039766 -0.000000023 0.000032768 0.000040820 0.000024174 -0.000004069 -0.000017973 0.000017344 -0.000005362 -0.000020065 -0.000061660 0.000014604 -0.000001295 0.000000993 0.000017985 0.000027308 -0.000011807 -0.000022023 -0.000001455 0.000092172 0.000022135 0.000016095 0.000012274 -0.000023428 0.000010682 0.000001621 0.000008209 -0.000025177 0.000002213 0.000006525 0.000011049 -0.000014350 -0.000003194 0.000009540 -0.000005171 -0.000005004 0.000001203 0.000003427 0.000007963 0.000007733 0.000008176 0.000008437 -0.000003743 -0.000000505 -0.000017971 0.000000199 -0.000006741 0.000001131 -0.000006828 -0.000028088 -0.000011605 -0.000004057 0.000000214 -0.000004466 0.000008433 0.000001573 -0.000009254 -0.000005023 -0.000009700 -0.000000654 0.000007229 0.000008630 0.000004730 0.000001796 -0.000006258 -0.000002480 -0.000008256 0.000004468 -0.000008003 -0.000006825 -0.000004160 -0.000014245 0.000000275 0.000002005 -0.000002110 -0.000005228 0.000000195 0.000010311 0.000000352 0.000000062 -0.000004598 -0.000005396 0.000009859 0.000001121 235.6081999999999 AuxInfo=1/0/N:12,9,17,16,15,14,11,8,6,7,13,10,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.2,15.2/rA:34ClNNN2N2CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s3s6;s2;s2;s3;s1s8;s9;s5s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000050650 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H17ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.6081999999999 0 1 AuxInfo=1/0/N:12,9,17,16,15,14,11,8,6,7,13,10,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.2,15.2/rA:34ClNNN2N2CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s3s6;s2;s2;s3;s1s8;s9;s5s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16743.inp" -scrdir="/scratch/" chk=000050650-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000050650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000049 0.097744 0.029450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.409941e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1239.1050419293 212 488 212 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.6081999999999 AuxInfo=1/0/N:12,9,17,16,15,14,11,8,6,7,13,10,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.2,15.2/rA:34ClNNN2N2CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s3s6;s2;s2;s3;s1s8;s9;s5s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.151192 0.000000 6.946703 3.797045 0.000000 7.033407 4.644249 1.428627 0.000000 8.243878 5.790406 2.239443 1.338910 0.000000 4.952156 1.473234 2.505563 3.352882 4.400586 0.000000 5.882252 2.498445 1.464505 2.499327 3.613557 1.553985 0.000000 2.817146 1.478726 4.896919 5.459280 6.628234 2.503128 3.711409 0.000000 5.184827 1.483262 4.539996 5.653659 6.691817 2.500711 3.270272 2.510749 0.000000 8.153283 4.719209 1.385404 2.305571 2.316677 3.403646 2.586507 5.904159 5.167853 0.000000 1.899675 2.456901 5.268923 5.546665 6.820262 3.308029 4.080256 1.535475 3.624732 6.487353 0.000000 5.299638 2.522739 5.664757 6.732814 7.859824 3.795591 4.271120 3.162927 1.540748 6.381706 3.858472 0.000000 8.883254 5.860683 2.228237 2.232213 1.410810 4.450840 3.675113 6.890291 6.483048 1.433929 7.342502 7.718020 0.000000 8.886659 5.069057 2.575988 3.706434 3.662380 3.945207 3.313983 6.373880 5.114455 1.416137 7.176590 6.311985 2.491207 0.000000 10.213404 7.086275 3.579907 3.617756 2.563201 5.679706 4.982481 8.140306 7.565485 2.478568 8.693615 8.836037 1.416078 2.907669 0.000000 10.193422 6.420227 3.758204 4.629213 4.193443 5.259549 4.684465 7.683723 6.409000 2.401721 8.528960 7.619910 2.803183 1.407011 2.474205 0.000000 10.790961 7.303000 4.147503 4.598806 3.774798 5.993314 5.366503 8.468127 7.510944 2.798534 9.200723 8.771064 2.411389 2.482239 1.405774 1.431963 0.000000 5.744644 2.156832 2.717047 3.722586 4.504833 1.115444 2.191162 3.145521 2.661937 3.162617 4.233346 4.155811 4.258083 3.414588 5.303734 4.619515 5.429453 0.000000 4.507420 2.115604 2.753592 3.128238 4.178272 1.104935 2.165023 2.525990 3.402898 3.761333 3.098295 4.625148 4.507328 4.559278 5.772773 5.780048 6.294582 1.782587 0.000000 5.466614 2.765396 2.085744 2.581953 3.863632 2.181365 1.101761 3.739778 3.745033 3.392817 3.673772 4.458207 4.253991 4.278390 5.630961 5.614580 6.178156 3.096442 2.471125 0.000000 6.490395 2.740480 2.100119 3.345069 4.307607 2.200630 1.105161 4.150349 3.004164 2.803045 4.617454 3.840143 4.091692 3.102056 5.258085 4.495051 5.396098 2.587343 3.090371 1.785374 0.000000 2.947085 2.160667 4.977897 5.405204 6.461733 2.629816 4.041136 1.110702 3.212861 5.905890 2.176152 4.124199 6.752866 6.432079 7.947199 7.651441 8.325517 3.059981 2.303217 4.183110 4.651257 0.000000 2.984262 2.125215 5.832142 6.503550 7.656019 3.377801 4.586319 1.104826 2.524074 6.751064 2.164717 2.837388 7.821397 7.054851 9.024963 8.348255 9.237795 3.834400 3.554583 4.667641 4.838696 1.778174 0.000000 6.136913 2.102525 4.033505 5.308498 6.233508 2.537697 2.908900 3.422500 1.106694 4.454435 4.453271 2.166231 5.844136 4.214225 6.838802 5.486958 6.665040 2.487456 3.608501 3.585135 2.358914 4.018813 3.599157 0.000000 5.422799 2.155642 5.185724 6.294663 7.237744 3.014915 4.072117 2.758135 1.117329 5.660371 4.134322 2.185834 6.944621 5.480286 7.927704 6.662333 7.783027 2.843733 3.790526 4.662173 3.889399 3.190071 2.509544 1.780178 0.000000 2.435993 2.760885 4.681929 4.727856 6.003928 3.133539 3.670399 2.205386 4.138327 5.980601 1.100431 4.561340 6.680234 6.850938 8.061996 8.176450 8.706530 4.155918 2.694217 3.104744 4.394889 2.556657 3.101242 4.774102 4.742939 0.000000 2.444363 2.761117 5.645314 6.019862 7.337899 3.824181 4.327805 2.196517 3.641765 6.874165 1.099310 3.447174 7.818620 7.489138 9.183151 8.880683 9.634957 4.784354 3.858040 3.810605 4.655135 3.102861 2.505626 4.452346 4.308195 1.809907 0.000000 4.604650 2.820423 6.358440 7.295162 8.479651 4.260579 4.935213 2.907129 2.201976 7.184957 3.468379 1.105267 8.462152 7.225315 9.632018 8.547936 9.648325 4.705379 4.897136 4.990273 4.688756 3.893189 2.292215 3.100087 2.568148 4.364061 3.006229 0.000000 5.469102 2.785743 5.443290 6.454797 7.624685 3.927588 4.021140 3.563193 2.185720 6.251057 3.883798 1.104070 7.559422 6.281417 8.725829 7.625404 8.732499 4.475281 4.754212 4.010748 3.509983 4.605575 3.473477 2.509816 3.105450 4.432819 3.268699 1.787415 0.000000 6.292437 3.472176 6.363070 7.539759 8.590865 4.622956 5.047191 4.146826 2.188344 6.905809 4.940321 1.105789 8.298243 6.618095 9.313270 7.837788 9.089077 4.787140 5.531814 5.350181 4.450023 5.027392 3.689489 2.508455 2.502531 5.662512 4.515693 1.783299 1.796510 0.000000 8.603797 4.577417 2.958766 4.295078 4.520420 3.708464 3.198877 5.957755 4.349860 2.204339 6.854995 5.470230 3.492710 1.094662 4.002277 2.184330 3.476760 3.147930 4.534195 4.212257 2.698290 6.139354 6.508981 3.358265 4.705074 6.684890 7.071564 6.436787 5.488757 5.664942 0.000000 10.866136 7.983716 4.411946 4.141505 2.884553 6.546130 5.860404 8.954904 8.558463 3.471602 9.428007 9.836834 2.185658 4.001457 1.093823 3.475768 2.191588 6.217689 6.507082 6.406247 6.224988 8.697098 9.881772 7.875097 8.917609 8.720010 9.959916 10.598423 9.707435 10.354179 5.096082 0.000000 10.884834 6.968926 4.703732 5.677772 5.288486 5.940725 5.455613 8.262635 6.737732 3.401971 9.211075 7.890668 3.898487 2.164435 3.451742 1.095692 2.183045 5.207598 6.562607 6.428182 5.108962 8.262828 8.820274 5.759147 6.898251 8.956776 9.517714 8.858889 7.957409 7.958449 2.507964 4.365187 0.000000 11.843179 8.343933 5.240988 5.633517 4.706965 7.045535 6.455625 9.501985 8.489030 3.893061 10.273108 9.750256 3.411444 3.457609 2.168102 2.183338 1.094980 6.423658 7.338749 7.270982 6.449303 9.326605 10.246272 7.619591 8.702329 9.786062 10.717080 10.643764 9.736821 10.008249 4.360344 2.528361 2.490683 0.000000 C12H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.6081999999999 AuxInfo=1/0/N:12,9,17,16,15,14,11,8,6,7,13,10,1,5,4,2,3/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.2,15.2/rA:34ClNNN2N2CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s3s6;s2;s2;s3;s1s8;s9;s5s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7996370 0.1607294 0.1397759 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49235 LenC2= 8567 LenP2D= 27540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.83D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1145.21574680066 -1145.16706022001 0.048686580648 -1145.41471006251 -0.247649842499 -1145.38751919745 0.027190865061 -1145.47506591018 -0.087546712728 -1145.48879657005 -0.013730659869 -1145.48968583805 -0.000889267995 -1145.48987472751 -0.000188889468 -1145.48990491645 -0.000030188940 -1145.48982326134 0.000081655115 -1145.48982284337 0.000000417969 -1145.48982355371 -0.000000710344 -1145.48982359363 -0.000000039920 -1145.48982368168 -0.000000088048 -1145.48982368306 -0.000000001378 -1145.48982368329 -0.000000000230 -1145.48982368332 -0.000000000032 -1145.48982368329 0.000000000026 -1145.48982368 18 1.140820093210e+03 -5.164434511740e+03 1.639019552918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736119. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 3.87D+02 1.03D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 1.92D+02 3.14D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 7.48D-01 8.05D-02. 102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 4.56D-04 2.33D-03. 65 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 1.03D-07 2.99D-05. 6 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 8.65D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 1.40D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 481 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.080 11.773 172.239 -16.344 -5.139 103.724 382.919 29.184 351.835 -45.221 -19.418 176.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2178.600S 2017-05-16T14:04:11.000+02:00 -100.68184 -14.08344 -14.06806 -14.02993 -14.01135 -9.96353 -9.95768 -9.95351 -9.94546 -9.94314 -9.94244 -9.94160 -9.93264 -9.92749 -9.92517 -9.92107 -9.89873 -9.16046 -6.98597 -6.97278 -6.97254 -1.00536 -0.86341 -0.84826 -0.79687 -0.76431 -0.72037 -0.71095 -0.69741 -0.68937 -0.65347 -0.60288 -0.59702 -0.57396 -0.56981 -0.53893 -0.53121 -0.48526 -0.48174 -0.46205 -0.44824 -0.42852 -0.42762 -0.41861 -0.41237 -0.40815 -0.40306 -0.39974 -0.37964 -0.36308 -0.35614 -0.35032 -0.34411 -0.33640 -0.33183 -0.32811 -0.32358 -0.31965 -0.31464 -0.28401 -0.27905 -0.25089 -0.24835 -0.23611 -0.22775 -0.21929 -0.18259 -0.08610 -0.03598 -0.02434 -0.02052 0.05119 0.05955 0.07179 0.07410 0.08488 0.08710 0.09566 0.09748 0.10508 0.10772 0.11658 0.12161 0.12712 0.13128 0.13725 0.14324 0.14734 0.15199 0.15337 0.16505 0.16898 0.17339 0.17991 0.19325 0.19451 0.20495 0.21529 0.21676 0.22172 0.23185 0.24003 0.24543 0.25190 0.26512 0.26955 0.27261 0.28395 0.28716 0.29415 0.30467 0.31404 0.31922 0.33126 0.33427 0.34766 0.35046 0.35824 0.36109 0.37087 0.37500 0.39368 0.39858 0.39889 0.40562 0.40900 0.41214 0.41552 0.42833 0.43087 0.44120 0.44930 0.45903 0.46847 0.47340 0.47808 0.50754 0.52549 0.55186 0.56684 0.58228 0.59395 0.60362 0.61708 0.61825 0.63253 0.67281 0.67542 0.69232 0.70614 0.71223 0.74377 0.75243 0.78855 0.80583 0.84354 0.84633 0.86697 0.88401 0.89345 0.90566 0.91415 0.91832 0.93093 0.94762 0.96053 0.96616 1.01204 1.03110 1.04260 1.05935 1.07021 1.07850 1.08741 1.09459 1.11593 1.12204 1.13758 1.15572 1.17992 1.18158 1.21863 1.24980 1.26435 1.31268 1.35450 1.39845 1.43868 1.45879 1.47299 1.51205 5.91063 5.91182 5.92952 8.66399 22.25495 22.46504 22.50188 22.51635 22.53424 22.55733 22.59506 22.61874 22.62727 22.64206 22.65590 22.75548 31.39076 31.48876 31.50867 31.54154 217.53738 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.080946 -0.104179 -0.198890 -0.053839 -0.104777 -0.381480 -0.405429 -0.330486 -0.339032 0.324827 -0.573420 -0.665613 -0.040131 -0.322774 -0.274455 -0.199547 -0.220063 0.219451 0.243195 0.259720 0.217478 0.234775 0.231553 0.203535 0.208682 0.268410 0.272087 0.217357 0.224667 0.213470 0.239332 0.255826 0.228113 0.232580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N N N N C C C C C C C C C C C C -0.080946 -0.104179 -0.198890 -0.053839 -0.104777 0.081167 0.071769 0.135843 0.073185 0.324827 -0.032922 -0.010118 -0.040131 -0.083443 -0.018629 0.028566 0.012517 0.00000 4.91754396e-01 2.48009950e+00 -2.49954018e-01 2.29080438e+02 1.17730874e+01 1.72238554e+02 -1.63441836e+01 -5.13927754e+00 1.03724277e+02 -15.6940 -6.7244 -5.3016 -1.8202 0.0013 0.0017 0.0021 9.0254 30.1832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.4314 6.9680 29.8552 38.6772 50.0070 74.6272 86.2615 144.9020 182.9183 207.0920 218.6301 226.2837 243.4336 259.5178 303.1125 355.3540 374.9039 426.3232 433.2896 457.5646 485.7406 532.3555 573.3017 605.0007 633.9431 651.9261 728.4723 751.1223 753.3282 761.3712 766.7359 780.7555 792.2792 801.3415 854.8071 883.6858 906.6070 946.3474 955.2463 983.5281 1002.7205 1004.3649 1034.0828 1055.0006 1074.8234 1080.3827 1087.3736 1089.5260 1127.2959 1128.7138 1164.9373 1175.3569 1216.7179 1219.1361 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